18-Mar-2024, 16:09:39
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 207
Dataset Size = 700
***************
Training set
Set size = 420
R2 = 0.972
MAE = 0.083
RMSE = 0.108
Mean Bias Error = -0.016
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.106
***************
Validation set
Set size = 140
R2 = 0.947
MAE = 0.107
RMSE = 0.140
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.140
***************
Test set
Set size = 140
R2 = 0.944
MAE = 0.103
RMSE = 0.146
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.145
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.59 eV    (index=21)
02) 163.vasp    Error: 0.70 eV    (index=28)
03) 579.vasp    Error: 0.49 eV    (index=114)
